[5-(3-ethyl-5-thiophen-3-ylphenyl)sulfonyl-1,3-thiazol-2-yl]methanamine;hydrochloride

C16H17ClN2O2S3 — CID 130345031

IUPAC[5-(3-ethyl-5-thiophen-3-ylphenyl)sulfonyl-1,3-thiazol-2-yl]methanamine;hydrochloride
SMILESCCc1cc(-c2ccsc2)cc(S(=O)(=O)c2cnc(CN)s2)c1.Cl
InChIInChI=1S/C16H16N2O2S3.ClH/c1-2-11-5-13(12-3-4-21-10-12)7-14(6-11)23(19,20)16-9-18-15(8-17)22-16;/h3-7,9-10H,2,8,17H2,1H3;1H
InChIKeyZPRZCSCMWABRPQ-UHFFFAOYSA-N
MW400.98 g/mol
LogP4.15
Rot. Bonds5

About [5-(3-ethyl-5-thiophen-3-ylphenyl)sulfonyl-1,3-thiazol-2-yl]methanamine;hydrochloride

[5-(3-ethyl-5-thiophen-3-ylphenyl)sulfonyl-1,3-thiazol-2-yl]methanamine;hydrochloride (PubChem CID 130345031) has the molecular formula C16H17ClN2O2S3 and a molecular weight of 400.98 g/mol. Its IUPAC name is [5-(3-ethyl-5-thiophen-3-ylphenyl)sulfonyl-1,3-thiazol-2-yl]methanamine;hydrochloride.

Molecular Properties

Compound Name[5-(3-ethyl-5-thiophen-3-ylphenyl)sulfonyl-1,3-thiazol-2-yl]methanamine;hydrochloride
PubChem CID130345031
Molecular FormulaC16H17ClN2O2S3
Molecular Weight400.98 g/mol
Exact Mass400.01
IUPAC Name[5-(3-ethyl-5-thiophen-3-ylphenyl)sulfonyl-1,3-thiazol-2-yl]methanamine;hydrochloride
SMILESCCc1cc(-c2ccsc2)cc(S(=O)(=O)c2cnc(CN)s2)c1.Cl
InChIInChI=1S/C16H16N2O2S3.ClH/c1-2-11-5-13(12-3-4-21-10-12)7-14(6-11)23(19,20)16-9-18-15(8-17)22-16;/h3-7,9-10H,2,8,17H2,1H3;1H
InChIKeyZPRZCSCMWABRPQ-UHFFFAOYSA-N
XLogP4.15
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.98
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[5-[3-ethyl-5-(1-hydroxypyridin-1-ium-3-yl)phenyl]sulfonyl-1,3-thiazol-2-yl]methanamine
CID 130358314
methyl 3-[[2-(aminomethyl)-1,3-thiazol-5-yl]sulfonyl]-5-phenylbenzoate
CID 170701812
[5-[3-(1-methylpyrazol-4-yl)-5-methylsulfonylphenyl]sulfonyl-1,3-thiazol-2-yl]methanamine
CID 155525579
5-bromo-2-ethyl-1,3-thiazole;2-ethyl-5-(3,4,5-trimethoxyphenyl)sulfanyl-1,3-thiazole;3,4,5-trimethoxybenzenethiol;[5-(3,4,5-trimethoxyphenyl)sulfonyl-1,3-thiazol-2-yl]methanamine;hydrochloride
CID 159707339
2-ethyl-1,3-thiazole-5-sulfonamide
CID 86037919
5-[3-(3,5-diethylphenyl)-5-methylsulfonylphenyl]sulfonyl-N-methylthiophen-2-amine
CID 175363529
5-bromo-2-ethyl-1,3-thiazole;2-ethyl-5-quinolin-7-ylsulfanyl-1,3-thiazole;quinoline-7-thiol;(5-quinolin-7-ylsulfonyl-1,3-thiazol-2-yl)methanamine;hydrochloride
CID 159115439
(5-methyl-4-thiophen-3-yl-1,3-thiazol-2-yl)methanamine
CID 82106270
[5-[3-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)phenyl]sulfonyl-1,3-thiazol-2-yl]methyl carbamate
CID 175185055
3-(5-thiophen-3-yl-3-pyridinyl)benzenesulfonamide
CID 174847740
ethyl 5-(benzenesulfonyl)-1,3-thiazole-2-carboxylate
CID 130314037
5-(methylsulfonylmethyl)-2-thiophen-3-ylpyridine
CID 74246541

Frequently Asked Questions

What is the IUPAC name of [5-(3-ethyl-5-thiophen-3-ylphenyl)sulfonyl-1,3-thiazol-2-yl]methanamine;hydrochloride?
The IUPAC name of [5-(3-ethyl-5-thiophen-3-ylphenyl)sulfonyl-1,3-thiazol-2-yl]methanamine;hydrochloride (CID 130345031) is [5-(3-ethyl-5-thiophen-3-ylphenyl)sulfonyl-1,3-thiazol-2-yl]methanamine;hydrochloride.
What is the SMILES notation for [5-(3-ethyl-5-thiophen-3-ylphenyl)sulfonyl-1,3-thiazol-2-yl]methanamine;hydrochloride?
The canonical SMILES for [5-(3-ethyl-5-thiophen-3-ylphenyl)sulfonyl-1,3-thiazol-2-yl]methanamine;hydrochloride is CCc1cc(-c2ccsc2)cc(S(=O)(=O)c2cnc(CN)s2)c1.Cl.
What is the InChIKey of [5-(3-ethyl-5-thiophen-3-ylphenyl)sulfonyl-1,3-thiazol-2-yl]methanamine;hydrochloride?
The InChIKey is ZPRZCSCMWABRPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2S3.ClH/c1-2-11-5-13(12-3-4-21-10-12)7-14(6-11)23(19,20)16-9-18-15(8-17)22-16;/h3-7,9-10H,2,8,17H2,1H3;1H.
What are the key properties of [5-(3-ethyl-5-thiophen-3-ylphenyl)sulfonyl-1,3-thiazol-2-yl]methanamine;hydrochloride?
[5-(3-ethyl-5-thiophen-3-ylphenyl)sulfonyl-1,3-thiazol-2-yl]methanamine;hydrochloride has a molecular weight of 400.98 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-ethyl-5-thiophen-3-ylphenyl)sulfonyl-1,3-thiazol-2-yl]methanamine;hydrochloride is sourced from PubChem (CID 130345031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).